CID 476875

Schembl9834140

Structural Information

Molecular Formula
C18H24N2O3S
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=C(S2)C3=NCCO3
InChI
InChI=1S/C18H24N2O3S/c1-14-13-15(23-20-14)7-5-3-2-4-6-11-21-17-9-8-16(24-17)18-19-10-12-22-18/h8-9,13H,2-7,10-12H2,1H3
InChIKey
PJSULAFUXXSACP-UHFFFAOYSA-N
Compound name
5-[7-[5-(4,5-dihydro-1,3-oxazol-2-yl)thiophen-2-yl]oxyheptyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

348.15076 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.15804 181.0
[M+Na]+ 371.13998 189.8
[M-H]- 347.14348 190.7
[M+NH4]+ 366.18458 195.4
[M+K]+ 387.11392 188.8
[M+H-H2O]+ 331.14802 174.8
[M+HCOO]- 393.14896 199.8
[M+CH3COO]- 407.16461 193.0
[M+Na-2H]- 369.12543 177.9
[M]+ 348.15021 191.2
[M]- 348.15131 191.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe